[(2R,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-fluorooxolan-2-yl]methyl 2-deuterioacetate

C11H15FO7 — CID 164929059

IUPAC[(2R,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-fluorooxolan-2-yl]methyl 2-deuterioacetate
SMILES[2H]CC(=O)OC[C@H]1OC(F)[C@H](OC(=O)C[2H])[C@H]1OC(=O)C[2H]
InChIInChI=1S/C11H15FO7/c1-5(13)16-4-8-9(17-6(2)14)10(11(12)19-8)18-7(3)15/h8-11H,4H2,1-3H3/t8-,9+,10-,11?/m1/s1/i1D,2D,3D
InChIKeyVSPHMBCVTPKVTI-DZGAIJGASA-N
MW281.25 g/mol
LogP0.11
Rot. Bonds7

About [(2R,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-fluorooxolan-2-yl]methyl 2-deuterioacetate

[(2R,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-fluorooxolan-2-yl]methyl 2-deuterioacetate (PubChem CID 164929059) has the molecular formula C11H15FO7 and a molecular weight of 281.25 g/mol. Its IUPAC name is [(2R,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-fluorooxolan-2-yl]methyl 2-deuterioacetate.

Molecular Properties

Compound Name[(2R,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-fluorooxolan-2-yl]methyl 2-deuterioacetate
PubChem CID164929059
Molecular FormulaC11H15FO7
Molecular Weight281.25 g/mol
Exact Mass281.10
IUPAC Name[(2R,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-fluorooxolan-2-yl]methyl 2-deuterioacetate
SMILES[2H]CC(=O)OC[C@H]1OC(F)[C@H](OC(=O)C[2H])[C@H]1OC(=O)C[2H]
InChIInChI=1S/C11H15FO7/c1-5(13)16-4-8-9(17-6(2)14)10(11(12)19-8)18-7(3)15/h8-11H,4H2,1-3H3/t8-,9+,10-,11?/m1/s1/i1D,2D,3D
InChIKeyVSPHMBCVTPKVTI-DZGAIJGASA-N
XLogP0.11
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.25
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,4R,5S)-3,4-diacetyloxy-5-fluorooxolan-2-yl]methyl acetate
CID 14260687
[(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-fluorooxan-2-yl]methyl acetate
CID 7427859
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-fluorooxan-3-yl]oxyoxan-3-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 139700471
2-[(3R,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]oxyacetic acid
CID 141249183
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3R,4R,5S)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate
CID 139782838
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[hydroxy-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-fluorooxan-2-yl]methyl]oxan-2-yl]methyl acetate
CID 67928505
[(2R,3S,4R,5R)-5-acetamido-3,4-bis[(2-deuterioacetyl)oxy]-6-hydroxyoxan-2-yl]methyl 2-deuterioacetate
CID 141003252
[(2R,3S,4S,5R)-3,4,6-tris[(2-deuterioacetyl)oxy]-5-prop-2-enoxyoxan-2-yl]methyl 2-deuterioacetate
CID 139627234
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,3R,4S,6S)-3,4,6-triacetyloxy-5-(18F)fluorooxan-2-yl]methyl acetate
CID 11068051
[(2R,3S,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl 2-deuterioacetate
CID 139829248

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-fluorooxolan-2-yl]methyl 2-deuterioacetate?
The IUPAC name of [(2R,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-fluorooxolan-2-yl]methyl 2-deuterioacetate (CID 164929059) is [(2R,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-fluorooxolan-2-yl]methyl 2-deuterioacetate.
What is the SMILES notation for [(2R,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-fluorooxolan-2-yl]methyl 2-deuterioacetate?
The canonical SMILES for [(2R,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-fluorooxolan-2-yl]methyl 2-deuterioacetate is [2H]CC(=O)OC[C@H]1OC(F)[C@H](OC(=O)C[2H])[C@H]1OC(=O)C[2H].
What is the InChIKey of [(2R,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-fluorooxolan-2-yl]methyl 2-deuterioacetate?
The InChIKey is VSPHMBCVTPKVTI-DZGAIJGASA-N. The full InChI is InChI=1S/C11H15FO7/c1-5(13)16-4-8-9(17-6(2)14)10(11(12)19-8)18-7(3)15/h8-11H,4H2,1-3H3/t8-,9+,10-,11?/m1/s1/i1D,2D,3D.
What are the key properties of [(2R,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-fluorooxolan-2-yl]methyl 2-deuterioacetate?
[(2R,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-fluorooxolan-2-yl]methyl 2-deuterioacetate has a molecular weight of 281.25 g/mol, XLogP of 0.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-fluorooxolan-2-yl]methyl 2-deuterioacetate is sourced from PubChem (CID 164929059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).